logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC01471504

 MMsINC code: MMs02810962
Type: Ionized
Formula: C14H25N2O2+
SMILES:   O1CC[NH+](CC1)CCNC(=O)C1C2CC(C1)CC2
InChI:   InChI=1/C14H24N2O2/c17-14(13-10-11-1-2-12(13)9-11)15-3-4-16-5-7-18-8-6-16/h11-13H,1-10H2,(H,15,17)/p+1/t11-,12+,13+/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=65.9935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.366 g/mol  logS: -2.19579  SlogP: -0.5461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622433  Sterimol/B1: 2.96753  Sterimol/B2: 3.77241  Sterimol/B3: 3.98226
  Sterimol/B4: 4.10708  Sterimol/L: 15.4955 
 
 Surface and Volume Properties
  Accessible surface: 502.362  Positive charged surface: 426.658  Negative charged surface: 75.7039  Volume: 265.375
  Hydrophobic surface: 424.9  Hydrophilic surface: 77.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02810961
PUBCHEM-ZINC01471504